1,3-dimethyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;ethanol

C37H43F6N7O10Si — CID 158825254

IUPAC1,3-dimethyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;ethanol
SMILESCCO.Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2COCC[Si](C)(C)C)n(C)c1=O.Cn1c2c(c(=O)n(C)c1=O)CC(Oc1cccc(OC(F)(F)F)c1)=N2
InChIInChI=1S/C20H25F3N4O5Si.C15H12F3N3O4.C2H6O/c1-25-16-15(17(28)26(2)19(25)29)27(12-30-9-10-33(3,4)5)18(24-16)31-13-7-6-8-14(11-13)32-20(21,22)23;1-20-12-10(13(22)21(2)14(20)23)7-11(19-12)24-8-4-3-5-9(6-8)25-15(16,17)18;1-2-3/h6-8,11H,9-10,12H2,1-5H3;3-6H,7H2,1-2H3;3H,2H2,1H3
InChIKeyIWJLOWWTHANZGC-UHFFFAOYSA-N
MW887.86 g/mol
LogP5.08
Rot. Bonds10

About 1,3-dimethyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;ethanol

1,3-dimethyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;ethanol (PubChem CID 158825254) has the molecular formula C37H43F6N7O10Si and a molecular weight of 887.86 g/mol. Its IUPAC name is 1,3-dimethyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;ethanol.

Molecular Properties

Compound Name1,3-dimethyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;ethanol
PubChem CID158825254
Molecular FormulaC37H43F6N7O10Si
Molecular Weight887.86 g/mol
Exact Mass887.27
IUPAC Name1,3-dimethyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;ethanol
SMILESCCO.Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2COCC[Si](C)(C)C)n(C)c1=O.Cn1c2c(c(=O)n(C)c1=O)CC(Oc1cccc(OC(F)(F)F)c1)=N2
InChIInChI=1S/C20H25F3N4O5Si.C15H12F3N3O4.C2H6O/c1-25-16-15(17(28)26(2)19(25)29)27(12-30-9-10-33(3,4)5)18(24-16)31-13-7-6-8-14(11-13)32-20(21,22)23;1-20-12-10(13(22)21(2)14(20)23)7-11(19-12)24-8-4-3-5-9(6-8)25-15(16,17)18;1-2-3/h6-8,11H,9-10,12H2,1-5H3;3-6H,7H2,1-2H3;3H,2H2,1H3
InChIKeyIWJLOWWTHANZGC-UHFFFAOYSA-N
XLogP5.08
TPSA184.56 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.86
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1,3-dimethyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;ethanol with MolForge

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Related Compounds

7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-(3-(trifluoromethoxy)phenoxy)-1H-purine-2,6(3H,7H)-dione
CID 90402349
7-[[4-[(Dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90402352
7-[(4-Fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90402583
1-(2-Hydroxyethyl)-3,7-dimethyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
CID 90402637
1-(3-hydroxybutyl)-3-methyl-8-(3-(trifluoromethoxy)phenoxy)-7-((2-(trimethylsilyl)ethoxy)methyl)-1H-purine-2,6(3H,7H)-dione
CID 90402694
7-Benzyl-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-1-(3,3,3-trifluoropropyl)purine-2,6-dione
CID 90402725
7-Ethyl-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
CID 90402767
3-methyl-1-(3-(tetrahydro-2H-pyran-2-yloxy)propyl)-8-(2-(3-(trifluoromethoxy)phenoxy)ethoxy)-7-((2-(trimethylsilyl)ethoxy)methyl)-1H-purine-2,6(3H,7H)-dione
CID 90402773
3-methyl-1-(3-(tetrahydro-2H-pyran-2-yloxy)propyl)-8-(3-(trifluoromethoxy)phenoxy)-7-((2-(trimethylsilyl)ethoxy)methyl)-1H-purine-2,6(3H,7H)-dione
CID 90402780
7-[(4-Fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-(3-methoxyphenoxy)-3-methylpurine-2,6-dione
CID 90402781
7-benzyl-1-(3-(tetrahydro-2H-pyran-2-yloxy)propyl)-8-(3-(trifluoromethoxy)phenoxy)-3-((2-(trimethylsilyl)ethoxy)methyl)-1H-purine-2,6(3H,7H)-dione
CID 90402799
1-(3-Hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90402808

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;ethanol?
The IUPAC name of 1,3-dimethyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;ethanol (CID 158825254) is 1,3-dimethyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;ethanol.
What is the SMILES notation for 1,3-dimethyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;ethanol?
The canonical SMILES for 1,3-dimethyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;ethanol is CCO.Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2COCC[Si](C)(C)C)n(C)c1=O.Cn1c2c(c(=O)n(C)c1=O)CC(Oc1cccc(OC(F)(F)F)c1)=N2.
What is the InChIKey of 1,3-dimethyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;ethanol?
The InChIKey is IWJLOWWTHANZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O5Si.C15H12F3N3O4.C2H6O/c1-25-16-15(17(28)26(2)19(25)29)27(12-30-9-10-33(3,4)5)18(24-16)31-13-7-6-8-14(11-13)32-20(21,22)23;1-20-12-10(13(22)21(2)14(20)23)7-11(19-12)24-8-4-3-5-9(6-8)25-15(16,17)18;1-2-3/h6-8,11H,9-10,12H2,1-5H3;3-6H,7H2,1-2H3;3H,2H2,1H3.
What are the key properties of 1,3-dimethyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;ethanol?
1,3-dimethyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;ethanol has a molecular weight of 887.86 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;ethanol is sourced from PubChem (CID 158825254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).